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70-2_2_197663 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_197663

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

13.931

UC volume (Å³)

4594.123

avg. TD₁₀

557

Lattice Parameters

19.207

14.915

16.038

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331
VS T1	4.4.4.12.4.12_{2}

Topological Spheres data

D_i	D_f	D_sf
6.08	4.67	4.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_197663_bgbmin.cif
# energy = 0.108859
#FD = 13.93 T-atoms/1000 Angstroms^3

_cell_length_a           19.2069
_cell_length_b           14.9145
_cell_length_c           16.0375
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04179 0.12500 0.00002
O O_11_1 0.12500 0.12500 -0.01787
O O_12_1 0.02367 0.05358 0.06383
O O_12_2 0.02017 0.22636 0.03481
O O_12_3 0.00007 -0.10712 1.08928
Si Si2 0.04252 -0.02053 0.12555
O O_22_1 0.12500 -0.04107 0.12500

_iza_sc_Energy_eV_TO2 = 0.108859

_iza_sc_FrameworkDensity = 13.930811

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 20 19.206867320 14.914525804 16.037534312 0.041794097 0.124996520 0.000016782 0.042516868 -0.020531822 0.125547475 -0.017869727 0.023669263 0.053581735 0.063832775 0.020172692 0.226364966 0.034805257 0.000074231 -0.107115395 1.089277903 -0.041067181 0.108858801
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 12 1
# 0 14 1
# 1 8 1